USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 72 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -0.154 K(o=-0.15,f=-0.78) USER MOD Single : A 3 HIS : no HD1:sc= -0.217 X(o=-0.22,f=-0.04) USER MOD Single : A 8 HIS : no HD1:sc= -0.415 K(o=-0.42,f=-1.5) USER MOD Single : A 10 MET CE :methyl -143:sc= -1.03 (180deg=-1.47) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.806 7.732 -1.283 1.00 33.04 N ATOM 2 CA GLY A 1 8.585 6.523 -2.055 1.00 74.33 C ATOM 3 C GLY A 1 7.208 6.484 -2.689 1.00 33.13 C ATOM 4 O GLY A 1 6.977 7.108 -3.724 1.00 21.12 O ATOM 0 H1 GLY A 1 9.760 7.711 -0.870 1.00 33.04 H new ATOM 0 H2 GLY A 1 8.715 8.562 -1.904 1.00 33.04 H new ATOM 0 H3 GLY A 1 8.101 7.791 -0.521 1.00 33.04 H new ATOM 0 HA2 GLY A 1 9.343 6.450 -2.835 1.00 74.33 H new ATOM 0 HA3 GLY A 1 8.709 5.655 -1.408 1.00 74.33 H new ATOM 10 N ASN A 2 6.293 5.747 -2.067 1.00 52.32 N ATOM 11 CA ASN A 2 4.933 5.628 -2.580 1.00 65.53 C ATOM 12 C ASN A 2 3.914 5.747 -1.451 1.00 72.25 C ATOM 13 O ASN A 2 4.189 5.376 -0.309 1.00 64.51 O ATOM 14 CB ASN A 2 4.754 4.291 -3.303 1.00 32.40 C ATOM 15 CG ASN A 2 4.746 3.113 -2.348 1.00 20.21 C ATOM 16 OD1 ASN A 2 3.744 2.844 -1.685 1.00 31.31 O ATOM 17 ND2 ASN A 2 5.867 2.404 -2.273 1.00 44.24 N ATOM 0 H ASN A 2 6.468 5.224 -1.209 1.00 52.32 H new ATOM 0 HA ASN A 2 4.765 6.441 -3.286 1.00 65.53 H new ATOM 0 HB2 ASN A 2 3.819 4.307 -3.864 1.00 32.40 H new ATOM 0 HB3 ASN A 2 5.558 4.162 -4.027 1.00 32.40 H new ATOM 0 HD21 ASN A 2 5.921 1.600 -1.647 1.00 44.24 H new ATOM 0 HD22 ASN A 2 6.673 2.663 -2.841 1.00 44.24 H new ATOM 24 N HIS A 3 2.735 6.269 -1.777 1.00 71.40 N ATOM 25 CA HIS A 3 1.675 6.437 -0.790 1.00 63.04 C ATOM 26 C HIS A 3 0.660 5.302 -0.886 1.00 60.33 C ATOM 27 O HIS A 3 0.483 4.533 0.061 1.00 52.42 O ATOM 28 CB HIS A 3 0.974 7.780 -0.987 1.00 2.13 C ATOM 29 CG HIS A 3 0.330 8.321 0.259 1.00 51.50 C ATOM 30 ND1 HIS A 3 -0.613 9.335 0.229 1.00 51.12 N ATOM 31 CD2 HIS A 3 0.515 7.968 1.563 1.00 51.13 C ATOM 32 CE1 HIS A 3 -0.972 9.571 1.481 1.00 54.04 C ATOM 33 NE2 HIS A 3 -0.316 8.768 2.323 1.00 64.12 N ATOM 0 H HIS A 3 2.490 6.582 -2.716 1.00 71.40 H new ATOM 0 HA HIS A 3 2.128 6.414 0.201 1.00 63.04 H new ATOM 0 HB2 HIS A 3 1.699 8.506 -1.354 1.00 2.13 H new ATOM 0 HB3 HIS A 3 0.213 7.671 -1.760 1.00 2.13 H new ATOM 0 HD2 HIS A 3 1.185 7.206 1.932 1.00 51.13 H new ATOM 0 HE1 HIS A 3 -1.697 10.313 1.781 1.00 54.04 H new ATOM 0 HE2 HIS A 3 -0.411 8.749 3.338 1.00 64.12 H new ATOM 41 N TRP A 4 -0.004 5.202 -2.031 1.00 3.25 N ATOM 42 CA TRP A 4 -1.002 4.161 -2.249 1.00 25.20 C ATOM 43 C TRP A 4 -0.337 2.839 -2.620 1.00 41.43 C ATOM 44 O TRP A 4 0.878 2.690 -2.499 1.00 22.44 O ATOM 45 CB TRP A 4 -1.977 4.581 -3.350 1.00 31.44 C ATOM 46 CG TRP A 4 -1.431 4.389 -4.732 1.00 62.25 C ATOM 47 CD1 TRP A 4 -0.173 4.691 -5.166 1.00 14.44 C ATOM 48 CD2 TRP A 4 -2.130 3.851 -5.861 1.00 0.33 C ATOM 49 NE1 TRP A 4 -0.045 4.374 -6.498 1.00 52.22 N ATOM 50 CE2 TRP A 4 -1.232 3.857 -6.947 1.00 1.13 C ATOM 51 CE3 TRP A 4 -3.424 3.365 -6.060 1.00 43.54 C ATOM 52 CZ2 TRP A 4 -1.590 3.395 -8.211 1.00 30.12 C ATOM 53 CZ3 TRP A 4 -3.778 2.908 -7.315 1.00 1.51 C ATOM 54 CH2 TRP A 4 -2.864 2.925 -8.377 1.00 72.02 C ATOM 0 H TRP A 4 0.130 5.829 -2.824 1.00 3.25 H new ATOM 0 HA TRP A 4 -1.554 4.022 -1.319 1.00 25.20 H new ATOM 0 HB2 TRP A 4 -2.898 4.007 -3.248 1.00 31.44 H new ATOM 0 HB3 TRP A 4 -2.238 5.630 -3.213 1.00 31.44 H new ATOM 0 HD1 TRP A 4 0.608 5.117 -4.553 1.00 14.44 H new ATOM 0 HE1 TRP A 4 0.796 4.503 -7.060 1.00 52.22 H new ATOM 0 HE3 TRP A 4 -4.135 3.347 -5.248 1.00 43.54 H new ATOM 0 HZ2 TRP A 4 -0.887 3.407 -9.031 1.00 30.12 H new ATOM 0 HZ3 TRP A 4 -4.777 2.531 -7.480 1.00 1.51 H new ATOM 0 HH2 TRP A 4 -3.171 2.560 -9.346 1.00 72.02 H new ATOM 65 N ALA A 5 -1.143 1.883 -3.071 1.00 4.44 N ATOM 66 CA ALA A 5 -0.631 0.575 -3.463 1.00 34.40 C ATOM 67 C ALA A 5 -0.056 -0.169 -2.262 1.00 24.24 C ATOM 68 O ALA A 5 0.892 -0.944 -2.397 1.00 73.45 O ATOM 69 CB ALA A 5 0.423 0.724 -4.550 1.00 73.52 C ATOM 0 H ALA A 5 -2.152 1.989 -3.174 1.00 4.44 H new ATOM 0 HA ALA A 5 -1.461 -0.011 -3.858 1.00 34.40 H new ATOM 0 HB1 ALA A 5 0.796 -0.260 -4.832 1.00 73.52 H new ATOM 0 HB2 ALA A 5 -0.018 1.208 -5.421 1.00 73.52 H new ATOM 0 HB3 ALA A 5 1.248 1.331 -4.176 1.00 73.52 H new ATOM 75 N VAL A 6 -0.634 0.071 -1.090 1.00 14.54 N ATOM 76 CA VAL A 6 -0.178 -0.578 0.136 1.00 43.23 C ATOM 77 C VAL A 6 -1.000 -1.827 0.432 1.00 53.21 C ATOM 78 O VAL A 6 -1.090 -2.264 1.579 1.00 62.22 O ATOM 79 CB VAL A 6 -0.259 0.377 1.338 1.00 43.53 C ATOM 80 CG1 VAL A 6 0.597 1.611 1.101 1.00 2.42 C ATOM 81 CG2 VAL A 6 -1.705 0.765 1.614 1.00 12.24 C ATOM 0 H VAL A 6 -1.419 0.710 -0.962 1.00 14.54 H new ATOM 0 HA VAL A 6 0.863 -0.861 -0.021 1.00 43.23 H new ATOM 0 HB VAL A 6 0.129 -0.140 2.216 1.00 43.53 H new ATOM 0 HG11 VAL A 6 0.526 2.274 1.963 1.00 2.42 H new ATOM 0 HG12 VAL A 6 1.635 1.312 0.958 1.00 2.42 H new ATOM 0 HG13 VAL A 6 0.244 2.133 0.212 1.00 2.42 H new ATOM 0 HG21 VAL A 6 -1.744 1.441 2.468 1.00 12.24 H new ATOM 0 HG22 VAL A 6 -2.122 1.262 0.738 1.00 12.24 H new ATOM 0 HG23 VAL A 6 -2.286 -0.130 1.834 1.00 12.24 H new ATOM 91 N GLY A 7 -1.600 -2.398 -0.607 1.00 24.34 N ATOM 92 CA GLY A 7 -2.407 -3.591 -0.436 1.00 44.12 C ATOM 93 C GLY A 7 -2.088 -4.660 -1.463 1.00 3.23 C ATOM 94 O GLY A 7 -2.982 -5.354 -1.947 1.00 61.44 O ATOM 0 H GLY A 7 -1.541 -2.055 -1.566 1.00 24.34 H new ATOM 0 HA2 GLY A 7 -2.247 -3.994 0.564 1.00 44.12 H new ATOM 0 HA3 GLY A 7 -3.462 -3.326 -0.508 1.00 44.12 H new ATOM 98 N HIS A 8 -0.808 -4.792 -1.798 1.00 72.00 N ATOM 99 CA HIS A 8 -0.372 -5.784 -2.775 1.00 4.50 C ATOM 100 C HIS A 8 0.907 -6.476 -2.314 1.00 53.12 C ATOM 101 O HIS A 8 0.961 -7.703 -2.216 1.00 4.53 O ATOM 102 CB HIS A 8 -0.146 -5.123 -4.137 1.00 0.14 C ATOM 103 CG HIS A 8 -1.244 -4.173 -4.529 1.00 2.03 C ATOM 104 ND1 HIS A 8 -2.572 -4.561 -4.604 1.00 72.42 N ATOM 105 CD2 HIS A 8 -1.178 -2.854 -4.862 1.00 14.33 C ATOM 106 CE1 HIS A 8 -3.269 -3.498 -4.973 1.00 52.24 C ATOM 107 NE2 HIS A 8 -2.470 -2.441 -5.141 1.00 64.13 N ATOM 0 H HIS A 8 -0.055 -4.225 -1.408 1.00 72.00 H new ATOM 0 HA HIS A 8 -1.156 -6.535 -2.869 1.00 4.50 H new ATOM 0 HB2 HIS A 8 0.801 -4.584 -4.118 1.00 0.14 H new ATOM 0 HB3 HIS A 8 -0.057 -5.898 -4.898 1.00 0.14 H new ATOM 0 HD2 HIS A 8 -0.287 -2.245 -4.901 1.00 14.33 H new ATOM 0 HE1 HIS A 8 -4.339 -3.487 -5.119 1.00 52.24 H new ATOM 0 HE2 HIS A 8 -2.758 -1.504 -5.422 1.00 64.13 H new ATOM 115 N LEU A 9 1.934 -5.683 -2.031 1.00 10.31 N ATOM 116 CA LEU A 9 3.214 -6.219 -1.581 1.00 34.20 C ATOM 117 C LEU A 9 3.067 -6.913 -0.231 1.00 32.44 C ATOM 118 O LEU A 9 3.622 -7.991 -0.013 1.00 1.41 O ATOM 119 CB LEU A 9 4.251 -5.099 -1.482 1.00 33.41 C ATOM 120 CG LEU A 9 5.616 -5.391 -2.106 1.00 63.13 C ATOM 121 CD1 LEU A 9 5.668 -4.878 -3.538 1.00 61.12 C ATOM 122 CD2 LEU A 9 6.728 -4.770 -1.275 1.00 55.42 C ATOM 0 H LEU A 9 1.906 -4.666 -2.105 1.00 10.31 H new ATOM 0 HA LEU A 9 3.551 -6.954 -2.312 1.00 34.20 H new ATOM 0 HB2 LEU A 9 3.840 -4.208 -1.956 1.00 33.41 H new ATOM 0 HB3 LEU A 9 4.399 -4.860 -0.429 1.00 33.41 H new ATOM 0 HG LEU A 9 5.763 -6.471 -2.122 1.00 63.13 H new ATOM 0 HD11 LEU A 9 6.647 -5.094 -3.967 1.00 61.12 H new ATOM 0 HD12 LEU A 9 4.896 -5.371 -4.129 1.00 61.12 H new ATOM 0 HD13 LEU A 9 5.499 -3.801 -3.545 1.00 61.12 H new ATOM 0 HD21 LEU A 9 7.692 -4.989 -1.735 1.00 55.42 H new ATOM 0 HD22 LEU A 9 6.586 -3.690 -1.226 1.00 55.42 H new ATOM 0 HD23 LEU A 9 6.704 -5.185 -0.267 1.00 55.42 H new ATOM 134 N MET A 10 2.317 -6.290 0.672 1.00 20.11 N ATOM 135 CA MET A 10 2.096 -6.852 2.000 1.00 5.40 C ATOM 136 C MET A 10 0.612 -6.839 2.354 1.00 24.44 C ATOM 137 O MET A 10 0.030 -7.879 2.668 1.00 12.23 O ATOM 138 CB MET A 10 2.889 -6.068 3.047 1.00 52.21 C ATOM 139 CG MET A 10 2.471 -4.610 3.159 1.00 20.41 C ATOM 140 SD MET A 10 3.486 -3.516 2.148 1.00 32.45 S ATOM 141 CE MET A 10 2.242 -2.778 1.093 1.00 52.30 C ATOM 0 H MET A 10 1.852 -5.397 0.509 1.00 20.11 H new ATOM 0 HA MET A 10 2.441 -7.886 1.993 1.00 5.40 H new ATOM 0 HB2 MET A 10 2.767 -6.548 4.018 1.00 52.21 H new ATOM 0 HB3 MET A 10 3.949 -6.116 2.799 1.00 52.21 H new ATOM 0 HG2 MET A 10 1.428 -4.511 2.859 1.00 20.41 H new ATOM 0 HG3 MET A 10 2.534 -4.297 4.201 1.00 20.41 H new ATOM 0 HE1 MET A 10 2.649 -2.641 0.091 1.00 52.30 H new ATOM 0 HE2 MET A 10 1.372 -3.432 1.044 1.00 52.30 H new ATOM 0 HE3 MET A 10 1.947 -1.811 1.500 1.00 52.30 H new TER 151 MET A 10